(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H21F3N2O2 — CID 70705968

IUPAC(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H21F3N2O2/c1-27-17-8-7-16(22)19(23)18(17)20(26)25-10-4-9-24(11-12-25)13-14-5-2-3-6-15(14)21/h2-3,5-8H,4,9-13H2,1H3
InChIKeyRWQVRNUBSCHPRR-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.46
Rot. Bonds4

About (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 70705968) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID70705968
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H21F3N2O2/c1-27-17-8-7-16(22)19(23)18(17)20(26)25-10-4-9-24(11-12-25)13-14-5-2-3-6-15(14)21/h2-3,5-8H,4,9-13H2,1H3
InChIKeyRWQVRNUBSCHPRR-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 134710976
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110399002
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 118760599
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
2-(2,4-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114132
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 70705968) is (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(F)c(F)c1C(=O)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RWQVRNUBSCHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-17-8-7-16(22)19(23)18(17)20(26)25-10-4-9-24(11-12-25)13-14-5-2-3-6-15(14)21/h2-3,5-8H,4,9-13H2,1H3.
What are the key properties of (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 378.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70705968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).